methyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate

C34H52N6O4S2Si2 — CID 155592926

IUPACmethyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(N(CCCCCO[Si](C)(C)C(C)(C)C)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)n1
InChIInChI=1S/C34H52N6O4S2Si2/c1-25-22-29(37-38-30(25)36-33-40(24-43-20-21-47(6,7)8)27-16-12-13-17-28(27)46-33)39(32-35-26(23-45-32)31(41)42-5)18-14-11-15-19-44-48(9,10)34(2,3)4/h12-13,16-17,22-23H,11,14-15,18-21,24H2,1-10H3/b36-33-
InChIKeyLSZFRUNGCQQMPY-NECWGFRUSA-N
MW729.13 g/mol
LogP8.92
Rot. Bonds16

About methyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate

methyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 155592926) has the molecular formula C34H52N6O4S2Si2 and a molecular weight of 729.13 g/mol. Its IUPAC name is methyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
PubChem CID155592926
Molecular FormulaC34H52N6O4S2Si2
Molecular Weight729.13 g/mol
Exact Mass728.30
IUPAC Namemethyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(N(CCCCCO[Si](C)(C)C(C)(C)C)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)n1
InChIInChI=1S/C34H52N6O4S2Si2/c1-25-22-29(37-38-30(25)36-33-40(24-43-20-21-47(6,7)8)27-16-12-13-17-28(27)46-33)39(32-35-26(23-45-32)31(41)42-5)18-14-11-15-19-44-48(9,10)34(2,3)4/h12-13,16-17,22-23H,11,14-15,18-21,24H2,1-10H3/b36-33-
InChIKeyLSZFRUNGCQQMPY-NECWGFRUSA-N
XLogP8.92
TPSA103.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.13
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (CID 155592926) is methyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(N(CCCCCO[Si](C)(C)C(C)(C)C)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)n1.
What is the InChIKey of methyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is LSZFRUNGCQQMPY-NECWGFRUSA-N. The full InChI is InChI=1S/C34H52N6O4S2Si2/c1-25-22-29(37-38-30(25)36-33-40(24-43-20-21-47(6,7)8)27-16-12-13-17-28(27)46-33)39(32-35-26(23-45-32)31(41)42-5)18-14-11-15-19-44-48(9,10)34(2,3)4/h12-13,16-17,22-23H,11,14-15,18-21,24H2,1-10H3/b36-33-.
What are the key properties of methyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
methyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 729.13 g/mol, XLogP of 8.92, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).